3-[(thian-2-ylmethylamino)methyl]pentan-3-ol

C12H25NOS — CID 114493399

IUPAC3-[(thian-2-ylmethylamino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNCC1CCCCS1
InChIInChI=1S/C12H25NOS/c1-3-12(14,4-2)10-13-9-11-7-5-6-8-15-11/h11,13-14H,3-10H2,1-2H3
InChIKeyMZLMIONPJKWPNI-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.41
Rot. Bonds6

About 3-[(thian-2-ylmethylamino)methyl]pentan-3-ol

3-[(thian-2-ylmethylamino)methyl]pentan-3-ol (PubChem CID 114493399) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-[(thian-2-ylmethylamino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(thian-2-ylmethylamino)methyl]pentan-3-ol
PubChem CID114493399
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-[(thian-2-ylmethylamino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNCC1CCCCS1
InChIInChI=1S/C12H25NOS/c1-3-12(14,4-2)10-13-9-11-7-5-6-8-15-11/h11,13-14H,3-10H2,1-2H3
InChIKeyMZLMIONPJKWPNI-UHFFFAOYSA-N
XLogP2.41
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(thian-2-ylmethylamino)methyl]pentan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(thian-2-ylmethylamino)ethanol
CID 80601199
2-[[(2-ethyl-2-hydroxybutyl)amino]methyl]cyclohexan-1-ol
CID 114493206
2-methyl-N-(thian-2-ylmethyl)propan-1-amine
CID 80593621
N-methyl-1-(thian-2-yl)methanamine
CID 80593784
N-(thian-2-ylmethyl)hexan-1-amine
CID 80600552
N-ethyl-2-(thian-2-ylmethylamino)acetamide
CID 80600619
methyl 2-(thian-2-ylmethylamino)acetate
CID 80600319
3-chloro-2-methyl-N-(thian-2-ylmethyl)prop-2-en-1-amine
CID 106437913
ethyl 2-(thiolan-2-ylmethylamino)acetate
CID 80585602
1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone
CID 80600916
1-(oxolan-3-yl)-N-(thian-2-ylmethyl)methanamine
CID 80600576
3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]pentan-3-ol
CID 106025507

Frequently Asked Questions

What is the IUPAC name of 3-[(thian-2-ylmethylamino)methyl]pentan-3-ol?
The IUPAC name of 3-[(thian-2-ylmethylamino)methyl]pentan-3-ol (CID 114493399) is 3-[(thian-2-ylmethylamino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(thian-2-ylmethylamino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(thian-2-ylmethylamino)methyl]pentan-3-ol is CCC(O)(CC)CNCC1CCCCS1.
What is the InChIKey of 3-[(thian-2-ylmethylamino)methyl]pentan-3-ol?
The InChIKey is MZLMIONPJKWPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-12(14,4-2)10-13-9-11-7-5-6-8-15-11/h11,13-14H,3-10H2,1-2H3.
What are the key properties of 3-[(thian-2-ylmethylamino)methyl]pentan-3-ol?
3-[(thian-2-ylmethylamino)methyl]pentan-3-ol has a molecular weight of 231.40 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(thian-2-ylmethylamino)methyl]pentan-3-ol is sourced from PubChem (CID 114493399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).